[[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C31H31BrF2N3O6P — CID 87745165

About [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

[[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 87745165) has the molecular formula C31H31BrF2N3O6P and a molecular weight of 690.48 g/mol. Its IUPAC name is [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

• Compound Name: [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
• PubChem CID: 87745165
• Molecular Formula: C31H31BrF2N3O6P
• Molecular Weight: 690.48 g/mol
• Exact Mass: 689.11
• IUPAC Name: [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
• SMILES: CC(C)(C)C(=O)OCOP(=O)(O)C(F)(F)c1ccc(CN2C=CN(CC3C=C(c4ccc(C#N)cc4)C=CC3=O)C2)cc1Br
• InChI: InChI=1S/C31H31BrF2N3O6P/c1-30(2,3)29(39)42-20-43-44(40,41)31(33,34)26-10-6-22(14-27(26)32)17-36-12-13-37(19-36)18-25-15-24(9-11-28(25)38)23-7-4-21(16-35)5-8-23/h4-15,25H,17-20H2,1-3H3,(H,40,41)
• InChIKey: VSQJXAJFDZXABY-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.48
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The IUPAC name of [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 87745165) is [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

What is the SMILES notation for [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The canonical SMILES for [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(C)(C)C(=O)OCOP(=O)(O)C(F)(F)c1ccc(CN2C=CN(CC3C=C(c4ccc(C#N)cc4)C=CC3=O)C2)cc1Br.

What is the InChIKey of [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

The InChIKey is VSQJXAJFDZXABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrF2N3O6P/c1-30(2,3)29(39)42-20-43-44(40,41)31(33,34)26-10-6-22(14-27(26)32)17-36-12-13-37(19-36)18-25-15-24(9-11-28(25)38)23-7-4-21(16-35)5-8-23/h4-15,25H,17-20H2,1-3H3,(H,40,41).

What are the key properties of [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?

[[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 690.48 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-bromo-4-[[3-[[3-(4-cyanophenyl)-6-oxocyclohexa-2,4-dien-1-yl]methyl]-2H-imidazol-1-yl]methyl]phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 87745165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).